[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid

C9H6N6O12 — CID 90151574

IUPAC[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid
SMILESO=C(O)N(C(=O)O)c1nc(N(C(=O)O)C(=O)O)nc(N(C(=O)O)C(=O)O)n1
InChIInChI=1S/C9H6N6O12/c16-4(17)13(5(18)19)1-10-2(14(6(20)21)7(22)23)12-3(11-1)15(8(24)25)9(26)27/h(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNHCTGDNVISLFP-UHFFFAOYSA-N
MW390.18 g/mol
LogP0.36
Rot. Bonds3

About [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid

[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid (PubChem CID 90151574) has the molecular formula C9H6N6O12 and a molecular weight of 390.18 g/mol. Its IUPAC name is [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid
PubChem CID90151574
Molecular FormulaC9H6N6O12
Molecular Weight390.18 g/mol
Exact Mass390.00
IUPAC Name[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid
SMILESO=C(O)N(C(=O)O)c1nc(N(C(=O)O)C(=O)O)nc(N(C(=O)O)C(=O)O)n1
InChIInChI=1S/C9H6N6O12/c16-4(17)13(5(18)19)1-10-2(14(6(20)21)7(22)23)12-3(11-1)15(8(24)25)9(26)27/h(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyLNHCTGDNVISLFP-UHFFFAOYSA-N
XLogP0.36
TPSA272.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.18
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid (CID 90151574) is [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid is O=C(O)N(C(=O)O)c1nc(N(C(=O)O)C(=O)O)nc(N(C(=O)O)C(=O)O)n1.
What is the InChIKey of [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid?
The InChIKey is LNHCTGDNVISLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O12/c16-4(17)13(5(18)19)1-10-2(14(6(20)21)7(22)23)12-3(11-1)15(8(24)25)9(26)27/h(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid?
[4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid has a molecular weight of 390.18 g/mol, XLogP of 0.36, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(dicarboxyamino)-1,3,5-triazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 90151574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).